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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2018 | TS_IX | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31g(d); sdd | -1174.91477106; Eh | |||
 | 30-Aug-2018 | TS_VII | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1386.09725987; Eh | |||
 | 30-Aug-2018 | TS_VI | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1190.95957074; Eh | |||
 | 30-Aug-2018 | TS_IV | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1114.51577857; Eh | |||
 | 30-Aug-2018 | TS_II | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31g(d); sdd | -1147.57523784; Eh | |||
 | 30-Aug-2018 | VII | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1386.11820996; Eh | |||
 | 30-Aug-2018 | TS_V | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UBP86 | 6-31g(d); sdd | -1114.51816584; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.29269784; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759030; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.14479477; Eh |
Results 31-40 of 192 (Search time: 0.001 seconds).